First-principles prediction of an enhanced optical second-harmonic susceptibility of low-dimensional alkali-metal chalcogenides

Jung Hwan Song, Arthur J Freeman, Tarun K. Bera, In Chung, Mercouri G Kanatzidis

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43 Citations (Scopus)

Abstract

Fully first-principles calculations for the second-harmonic susceptibilities of recently synthesized alkali-metal chalcogenides such as KPSe6, K2 P2 Se6, LiAsS2, and NaAsSe2 predict a record-breaking second-harmonic generation coefficient among materials with band gaps larger than 1.0 eV, with the highest value being that for NaAsSe2, namely, 324.6 pm/V. A detailed analysis of their highly precise full-potential linearized augmented plane-wave electronic structures suggests that it is a quasi-one-dimensional structural anisotropy with a strong covalent character that yields the very large second-harmonic coefficients.

Original languageEnglish
Article number245203
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume79
Issue number24
DOIs
Publication statusPublished - Jun 9 2009

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Alkali Metals
Chalcogenides
chalcogenides
Alkali metals
Harmonic generation
alkali metals
Electronic structure
Energy gap
Anisotropy
magnetic permeability
harmonics
coefficients
predictions
harmonic generations
plane waves
electronic structure
anisotropy

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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abstract = "Fully first-principles calculations for the second-harmonic susceptibilities of recently synthesized alkali-metal chalcogenides such as KPSe6, K2 P2 Se6, LiAsS2, and NaAsSe2 predict a record-breaking second-harmonic generation coefficient among materials with band gaps larger than 1.0 eV, with the highest value being that for NaAsSe2, namely, 324.6 pm/V. A detailed analysis of their highly precise full-potential linearized augmented plane-wave electronic structures suggests that it is a quasi-one-dimensional structural anisotropy with a strong covalent character that yields the very large second-harmonic coefficients.",
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AU - Freeman, Arthur J

AU - Bera, Tarun K.

AU - Chung, In

AU - Kanatzidis, Mercouri G

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AB - Fully first-principles calculations for the second-harmonic susceptibilities of recently synthesized alkali-metal chalcogenides such as KPSe6, K2 P2 Se6, LiAsS2, and NaAsSe2 predict a record-breaking second-harmonic generation coefficient among materials with band gaps larger than 1.0 eV, with the highest value being that for NaAsSe2, namely, 324.6 pm/V. A detailed analysis of their highly precise full-potential linearized augmented plane-wave electronic structures suggests that it is a quasi-one-dimensional structural anisotropy with a strong covalent character that yields the very large second-harmonic coefficients.

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